ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate

C11H8ClN3O2 — CID 21025094

IUPACethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1cnn2cc(C(=O)OCC)cc2c1Cl
InChIInChI=1S/C11H8ClN3O2/c1-3-17-11(16)7-4-9-10(12)8(13-2)5-14-15(9)6-7/h4-6H,3H2,1H3
InChIKeyOBWOAOBXHHFPDN-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.72
Rot. Bonds2

About ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025094) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025094
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Nameethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1cnn2cc(C(=O)OCC)cc2c1Cl
InChIInChI=1S/C11H8ClN3O2/c1-3-17-11(16)7-4-9-10(12)8(13-2)5-14-15(9)6-7/h4-6H,3H2,1H3
InChIKeyOBWOAOBXHHFPDN-UHFFFAOYSA-N
XLogP2.72
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
CID 123709155
ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyridine-3-carboxylate
CID 169163079
ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate
CID 140911575
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 8-chloro-2-methylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494367
ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 122500178
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 4,6-dichlorotriazolo[1,5-a]pyridine-5-carboxylate
CID 155128985
ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
CID 146473667
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025094) is ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate is [C-]#[N+]c1cnn2cc(C(=O)OCC)cc2c1Cl.
What is the InChIKey of ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is OBWOAOBXHHFPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c1-3-17-11(16)7-4-9-10(12)8(13-2)5-14-15(9)6-7/h4-6H,3H2,1H3.
What are the key properties of ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 249.66 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).